(1R,9R,10S,11R,13S,17R,25R,26S,27R,33S,35S,37S,39Z)-28,39-di(ethylidene)-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaene
| Internal ID | 665283c6-4dbf-4756-a5c7-80d17cb09d1d |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | (1R,9R,10S,11R,13S,17R,25R,26S,27R,33S,35S,37S,39Z)-28,39-di(ethylidene)-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaene |
| SMILES (Canonical) | CC=C1CN2CCC34C2CC1C5C3N(C6C7C8CC9C1(C7N(C5O6)C2=CC=CC=C21)CCN9CC8=CC)C1=CC=CC=C41 |
| SMILES (Isomeric) | CC=C1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]5[C@@H]3N([C@H]6[C@H]7[C@H]\8C[C@H]9[C@@]1([C@H]7N([C@@H]5O6)C2=CC=CC=C21)CCN9C/C8=C\C)C1=CC=CC=C41 |
| InChI | InChI=1S/C38H42N4O/c1-3-21-19-39-15-13-37-25-9-5-7-11-27(25)41-33(37)31(23(21)17-29(37)39)35-42-28-12-8-6-10-26(28)38-14-16-40-20-22(4-2)24(18-30(38)40)32(34(38)42)36(41)43-35/h3-12,23-24,29-36H,13-20H2,1-2H3/b21-3+,22-4?/t23-,24-,29-,30-,31-,32-,33-,34-,35+,36+,37+,38+/m0/s1 |
| InChI Key | NGUHLKNFTRXXAT-FHSJLOELSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H42N4O |
| Molecular Weight | 570.80 g/mol |
| Exact Mass | 570.33586198 g/mol |
| Topological Polar Surface Area (TPSA) | 22.20 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of (1R,9R,10S,11R,13S,17R,25R,26S,27R,33S,35S,37S,39Z)-28,39-di(ethylidene)-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaene](https://plantaedb.com/storage/docs/compounds/2023/11/697d2620-844c-11ee-adae-d9a8dedc3207.jpg "2D Structure of (1R,9R,10S,11R,13S,17R,25R,26S,27R,33S,35S,37S,39Z)-28,39-di(ethylidene)-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.45% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.68% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.64% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.41% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.51% | 91.11% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 83.96% | 95.48% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.86% | 97.14% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.82% | 90.24% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.60% | 89.62% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.50% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.24% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.05% | 97.25% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.68% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.40% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.30% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Haplopteris anguste-elongata |
| Strychnos matopensis |
| PubChem | 163194268 |
| LOTUS | LTS0200260 |
| wikiData | Q105026511 |